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Ligand based Virtual screening on natural compounds for discovering active ligands | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

Ligand based Virtual screening on natural compounds for discovering active ligands

Author(s): Daisy.P*1, Suveena.S1, Rajalakshmi.M1, Lilly.V2

Ligand Based Virtual screening (LBVS) methods have emerged as an adaptive response to massive throughput synthesis and screening technologies. Based on the structure-permeability paradigm, the Lipinski rule of five has become a standard property filtering protocol for virtual screening. Seven compounds, which are already reported for their antidiabetic activity from different plants had considered for the present study, whose structure and Lipinski Rule of Five was calculated through Chemsketch and TSAR (Accelrys) respectively. The ADME/T was studied using Accord Excel, an Accelry’s product. Among the seven, only saponin, terpenoid, lupeol and eremanthin show violation in Lipinski Rule of Five and ADME/T. It infers that the other three compounds are eligible as drug likeness. Further studies are required to modify the violated compounds to become a good drug.


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